(2S,4S)-1-[(4-chlorophenyl)methyl]-4-[(naphthalen-1-ylmethyl)amino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 763368
• Molecular Formular: C29H29ClN4O
• Molecular Mass: 485.01976
• Monoisotopic Mass: 484.20298925
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1c2c(ccc1)cccc2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NCc1cccnc1)NCc1cccc2c1cccc2
• InChI: InChI=1S/C29H29ClN4O/c30-25-12-10-21(11-13-25)19-34-20-26(15-28(34)29(35)33-17-22-5-4-14-31-16-22)32-18-24-8-3-7-23-6-1-2-9-27(23)24/h1-14,16,26,28,32H,15,17-20H2,(H,33,35)/t26-,28-/m0/s1
• InChIKey: OOGDAWAOOAPFJR-XCZPVHLTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(4-chlorophenyl)methyl]-4-[(naphthalen-1-ylmethyl)amino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-[(4-chlorophenyl)methyl]-4-[(naphthalen-1-ylmethyl)amino]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-(4-chlorobenzyl)-4-[(1-naphthylmethyl)amino]-N-(3-pyridinylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.623289
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1657159
• LogD (pH = 7.4): 2.3174646
• Log P: 4.429909
• Molar Refractivity: 140.7638 cm^3
• Polarizability: 56.287025 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 5.01
• LOG S: -4.57
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 8